(E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid

C12H7Cl2NO2 — CID 170319853

IUPAC(E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2nc(Cl)cc(Cl)c2c1
InChIInChI=1S/C12H7Cl2NO2/c13-9-6-11(14)15-10-3-1-7(5-8(9)10)2-4-12(16)17/h1-6H,(H,16,17)/b4-2+
InChIKeyIWGJTHASVHJEQJ-DUXPYHPUSA-N
MW268.10 g/mol
LogP3.64
Rot. Bonds2

About (E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid

(E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid (PubChem CID 170319853) has the molecular formula C12H7Cl2NO2 and a molecular weight of 268.10 g/mol. Its IUPAC name is (E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid
PubChem CID170319853
Molecular FormulaC12H7Cl2NO2
Molecular Weight268.10 g/mol
Exact Mass266.99
IUPAC Name(E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2nc(Cl)cc(Cl)c2c1
InChIInChI=1S/C12H7Cl2NO2/c13-9-6-11(14)15-10-3-1-7(5-8(9)10)2-4-12(16)17/h1-6H,(H,16,17)/b4-2+
InChIKeyIWGJTHASVHJEQJ-DUXPYHPUSA-N
XLogP3.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.10
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloroquinoline-6-carbaldehyde
CID 89405666
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid
CID 82490854
(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid
CID 18419397
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid
CID 150662250
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759
(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
CID 83854400
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid
CID 150280289

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid (CID 170319853) is (E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc2nc(Cl)cc(Cl)c2c1.
What is the InChIKey of (E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid?
The InChIKey is IWGJTHASVHJEQJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H7Cl2NO2/c13-9-6-11(14)15-10-3-1-7(5-8(9)10)2-4-12(16)17/h1-6H,(H,16,17)/b4-2+.
What are the key properties of (E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid?
(E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid has a molecular weight of 268.10 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid is sourced from PubChem (CID 170319853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).